3-(2-bromo-4,5-dimethoxyphenyl)-1-methyl-1-(2-methylpropyl)urea

C14H21BrN2O3 — CID 47467421

IUPAC3-(2-bromo-4,5-dimethoxyphenyl)-1-methyl-1-(2-methylpropyl)urea
SMILESCOc1cc(Br)c(NC(=O)N(C)CC(C)C)cc1OC
InChIInChI=1S/C14H21BrN2O3/c1-9(2)8-17(3)14(18)16-11-7-13(20-5)12(19-4)6-10(11)15/h6-7,9H,8H2,1-5H3,(H,16,18)
InChIKeyCFJHVGWUVCPQPI-UHFFFAOYSA-N
MW345.24 g/mol
LogP3.59
Rot. Bonds5

About 3-(2-bromo-4,5-dimethoxyphenyl)-1-methyl-1-(2-methylpropyl)urea

3-(2-bromo-4,5-dimethoxyphenyl)-1-methyl-1-(2-methylpropyl)urea (PubChem CID 47467421) has the molecular formula C14H21BrN2O3 and a molecular weight of 345.24 g/mol. Its IUPAC name is 3-(2-bromo-4,5-dimethoxyphenyl)-1-methyl-1-(2-methylpropyl)urea.

Molecular Properties

Compound Name3-(2-bromo-4,5-dimethoxyphenyl)-1-methyl-1-(2-methylpropyl)urea
PubChem CID47467421
Molecular FormulaC14H21BrN2O3
Molecular Weight345.24 g/mol
Exact Mass344.07
IUPAC Name3-(2-bromo-4,5-dimethoxyphenyl)-1-methyl-1-(2-methylpropyl)urea
SMILESCOc1cc(Br)c(NC(=O)N(C)CC(C)C)cc1OC
InChIInChI=1S/C14H21BrN2O3/c1-9(2)8-17(3)14(18)16-11-7-13(20-5)12(19-4)6-10(11)15/h6-7,9H,8H2,1-5H3,(H,16,18)
InChIKeyCFJHVGWUVCPQPI-UHFFFAOYSA-N
XLogP3.59
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4,5-dimethoxyphenyl)-1-methyl-1-(2-methylpropyl)urea?
The IUPAC name of 3-(2-bromo-4,5-dimethoxyphenyl)-1-methyl-1-(2-methylpropyl)urea (CID 47467421) is 3-(2-bromo-4,5-dimethoxyphenyl)-1-methyl-1-(2-methylpropyl)urea.
What is the SMILES notation for 3-(2-bromo-4,5-dimethoxyphenyl)-1-methyl-1-(2-methylpropyl)urea?
The canonical SMILES for 3-(2-bromo-4,5-dimethoxyphenyl)-1-methyl-1-(2-methylpropyl)urea is COc1cc(Br)c(NC(=O)N(C)CC(C)C)cc1OC.
What is the InChIKey of 3-(2-bromo-4,5-dimethoxyphenyl)-1-methyl-1-(2-methylpropyl)urea?
The InChIKey is CFJHVGWUVCPQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O3/c1-9(2)8-17(3)14(18)16-11-7-13(20-5)12(19-4)6-10(11)15/h6-7,9H,8H2,1-5H3,(H,16,18).
What are the key properties of 3-(2-bromo-4,5-dimethoxyphenyl)-1-methyl-1-(2-methylpropyl)urea?
3-(2-bromo-4,5-dimethoxyphenyl)-1-methyl-1-(2-methylpropyl)urea has a molecular weight of 345.24 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4,5-dimethoxyphenyl)-1-methyl-1-(2-methylpropyl)urea is sourced from PubChem (CID 47467421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).